NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
440960 |
2k9z   |
16006 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k9z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 130
_Stereo_assign_list.Swap_count 38
_Stereo_assign_list.Swap_percentage 29.2
_Stereo_assign_list.Deassign_count 33
_Stereo_assign_list.Deassign_percentage 25.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 78.449
_Stereo_assign_list.Total_e_high_states 441.321
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 2 GLU QB 117 no 80.0 49.8 0.009 0.018 0.009 4 0 no 0.405 0 0
1 3 VAL QG 3 no 70.0 64.7 8.323 12.865 4.543 40 13 yes 2.127 30 60
1 4 LYS QB 64 no 100.0 94.7 0.136 0.144 0.008 11 0 no 0.084 0 0
1 4 LYS QG 98 no 30.0 32.8 0.023 0.071 0.047 7 0 no 0.533 0 1
1 5 ILE QG 31 no 100.0 47.7 0.675 1.415 0.740 17 5 no 0.077 0 0
1 6 GLU QG 70 no 50.0 82.4 0.136 0.165 0.029 10 1 no 0.843 0 4
1 7 LYS QD 111 no 95.0 89.3 1.038 1.163 0.125 5 0 yes 1.184 1 3
1 7 LYS QG 92 no 65.0 77.7 0.927 1.193 0.266 8 0 yes 1.006 1 6
1 8 PRO QB 102 no 100.0 83.9 3.400 4.053 0.653 7 5 no 0.344 0 0
1 8 PRO QD 17 no 100.0 94.0 2.090 2.224 0.134 21 10 no 0.843 0 4
1 8 PRO QG 23 yes 100.0 92.2 1.076 1.167 0.091 19 11 no 0.095 0 0
1 10 PRO QB 125 no 70.0 43.1 0.587 1.364 0.776 2 1 no 0.395 0 0
1 10 PRO QG 120 no 90.0 88.4 0.014 0.016 0.002 3 0 no 0.096 0 0
1 11 GLU QB 96 no 90.0 99.2 0.578 0.582 0.004 8 2 no 0.134 0 0
1 11 GLU QG 95 no 95.0 91.1 0.065 0.071 0.006 8 2 no 0.157 0 0
1 12 LYS QB 91 yes 100.0 99.9 0.776 0.777 0.001 8 0 no 0.102 0 0
1 12 LYS QG 62 no 95.0 90.6 0.215 0.237 0.022 12 5 no 0.071 0 0
1 13 LEU QB 42 no 100.0 98.8 0.636 0.644 0.008 15 4 no 0.088 0 0
1 13 LEU QD 6 no 50.0 26.4 1.393 5.275 3.882 36 22 yes 2.098 23 60
1 14 LYS QB 103 no 100.0 100.0 0.631 0.631 0.000 6 0 no 0.041 0 0
1 14 LYS QD 114 no 75.0 47.9 0.184 0.384 0.200 5 1 yes 1.158 1 5
1 14 LYS QG 99 yes 85.0 88.4 0.153 0.173 0.020 7 1 no 0.418 0 0
1 15 GLU QB 110 no 100.0 100.0 2.146 2.147 0.001 5 0 no 0.085 0 0
1 15 GLU QG 85 yes 90.0 67.6 1.206 1.785 0.579 9 1 no 0.400 0 0
1 16 LEU QB 26 no 100.0 99.9 2.231 2.234 0.003 18 3 no 0.080 0 0
1 16 LEU QD 10 no 50.0 2.4 0.074 3.125 3.051 27 8 yes 1.644 15 32
1 17 SER QB 33 yes 75.0 43.1 1.342 3.114 1.772 17 6 yes 1.739 12 16
1 19 GLU QG 52 no 50.0 91.2 0.621 0.681 0.060 13 1 yes 1.239 2 5
1 20 LYS QB 47 yes 90.0 65.5 1.159 1.770 0.611 14 3 no 0.723 0 2
1 20 LYS QG 49 yes 90.0 23.8 0.383 1.609 1.226 14 4 yes 2.283 6 6
1 21 TRP QB 67 no 100.0 100.0 1.241 1.241 0.000 11 3 no 0.050 0 0
1 22 PRO QB 113 yes 100.0 99.9 2.563 2.564 0.002 5 1 no 0.086 0 0
1 22 PRO QD 94 no 100.0 99.9 0.941 0.942 0.001 8 1 no 0.074 0 0
1 22 PRO QG 109 no 100.0 100.0 0.449 0.449 0.000 5 0 no 0.000 0 0
1 23 ILE QG 50 yes 100.0 99.6 1.788 1.796 0.008 13 0 no 0.091 0 0
1 24 TRP QB 39 no 100.0 75.4 7.595 10.076 2.481 16 4 no 0.051 0 0
1 25 GLU QB 100 yes 100.0 99.8 1.773 1.777 0.004 7 2 no 0.095 0 0
1 25 GLU QG 44 yes 95.0 74.6 2.572 3.450 0.878 15 5 no 0.681 0 4
1 26 LYS QB 22 no 100.0 97.7 3.017 3.087 0.070 19 8 no 0.538 0 2
1 26 LYS QD 43 yes 80.0 58.8 0.972 1.652 0.680 15 5 yes 1.653 6 9
1 26 LYS QE 32 no 85.0 97.9 0.485 0.495 0.010 17 6 no 0.249 0 0
1 26 LYS QG 53 no 20.0 48.9 0.290 0.594 0.303 13 4 yes 1.453 5 12
1 27 GLU QB 78 no 45.0 3.1 0.078 2.493 2.415 10 6 yes 1.333 6 13
1 27 GLU QG 112 no 40.0 33.6 0.251 0.747 0.496 5 1 no 0.798 0 5
1 28 VAL QG 58 no 60.0 41.7 1.872 4.489 2.617 12 2 yes 1.893 21 44
1 29 SER QB 76 no 85.0 66.6 3.096 4.648 1.552 10 5 yes 1.694 12 25
1 30 GLU QB 124 no 75.0 99.8 0.205 0.206 0.001 2 1 no 0.065 0 0
1 31 PHE QB 123 no 100.0 100.0 0.006 0.006 0.000 2 0 no 0.192 0 0
1 32 ASP QB 97 no 90.0 86.9 0.725 0.834 0.109 7 0 no 0.928 0 3
1 33 TRP QB 63 yes 75.0 84.7 0.495 0.584 0.090 11 0 no 0.802 0 3
1 34 TYR QB 84 no 100.0 96.8 1.481 1.530 0.049 9 1 no 0.000 0 0
1 35 TYR QB 65 yes 100.0 99.9 0.674 0.675 0.001 11 2 no 0.072 0 0
1 36 ASP QB 81 no 45.0 22.3 0.160 0.720 0.559 9 0 yes 1.292 9 12
1 38 ASN QB 37 yes 100.0 99.4 1.782 1.792 0.010 16 2 no 0.092 0 0
1 38 ASN QD 55 yes 100.0 100.0 1.368 1.368 0.000 13 5 no 0.011 0 0
1 39 GLU QB 88 no 100.0 100.0 3.064 3.065 0.001 9 3 no 0.080 0 0
1 39 GLU QG 40 yes 100.0 92.6 1.066 1.152 0.085 16 6 no 0.090 0 0
1 41 CYS QB 35 yes 95.0 90.3 5.133 5.684 0.551 17 9 yes 1.256 2 5
1 42 TYR QB 21 no 100.0 96.1 2.977 3.099 0.121 20 9 no 0.081 0 0
1 43 ILE QG 29 no 95.0 85.4 1.201 1.406 0.205 17 4 no 0.111 0 0
1 44 LEU QD 25 no 85.0 82.3 7.033 8.547 1.514 18 3 yes 2.573 8 12
1 45 GLU QB 71 no 100.0 89.6 2.186 2.440 0.254 10 2 yes 1.227 3 5
1 46 GLY QA 11 no 85.0 58.4 2.068 3.542 1.474 23 8 no 0.693 0 1
1 47 LYS QB 38 yes 100.0 97.8 4.919 5.029 0.110 16 4 no 0.094 0 0
1 47 LYS QG 60 no 65.0 25.9 0.878 3.385 2.507 12 4 yes 1.660 8 29
1 48 VAL QG 8 no 75.0 49.2 9.910 20.140 10.230 35 10 yes 2.667 38 74
1 49 GLU QB 83 yes 100.0 99.9 3.695 3.699 0.004 9 1 no 0.075 0 0
1 49 GLU QG 66 no 90.0 34.6 0.085 0.245 0.161 11 3 no 0.468 0 0
1 50 VAL QG 1 yes 100.0 99.0 36.925 37.304 0.379 45 9 no 0.773 0 5
1 53 GLU QB 90 yes 85.0 98.6 0.240 0.243 0.003 8 0 no 0.091 0 0
1 53 GLU QG 119 no 65.0 2.2 0.007 0.320 0.313 3 0 no 0.909 0 9
1 54 ASP QB 108 no 65.0 30.5 0.000 0.001 0.001 5 0 no 0.067 0 0
1 55 GLY QA 116 no 100.0 99.8 0.414 0.415 0.001 4 0 no 0.085 0 0
1 56 LYS QB 51 no 95.0 95.2 1.231 1.293 0.062 13 1 no 0.735 0 2
1 56 LYS QG 104 no 90.0 97.3 0.421 0.432 0.012 6 1 no 0.380 0 0
1 57 LYS QB 80 no 60.0 21.6 0.246 1.138 0.892 9 0 yes 1.541 2 26
1 57 LYS QD 107 no 70.0 84.1 0.795 0.945 0.151 5 0 yes 1.377 1 3
1 57 LYS QG 129 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 TYR QB 15 yes 100.0 98.7 1.068 1.083 0.014 22 7 no 0.312 0 0
1 59 VAL QG 20 no 70.0 60.2 5.111 8.492 3.381 20 5 yes 2.469 50 99
1 60 ILE QG 27 no 100.0 98.8 3.402 3.442 0.041 18 4 no 0.497 0 0
1 61 GLU QB 122 no 65.0 95.5 0.098 0.102 0.005 2 0 no 0.193 0 0
1 61 GLU QG 93 no 45.0 37.3 1.034 2.775 1.741 8 1 no 0.575 0 2
1 62 LYS QD 82 no 70.0 59.9 0.387 0.647 0.260 9 1 no 0.620 0 2
1 62 LYS QE 106 no 55.0 10.3 0.031 0.297 0.266 6 4 yes 1.146 1 6
1 62 LYS QG 56 yes 100.0 86.0 0.696 0.810 0.114 13 6 no 0.681 0 3
1 63 GLY QA 121 no 75.0 74.1 0.082 0.111 0.029 3 2 no 0.681 0 3
1 64 ASP QB 19 no 100.0 93.4 3.887 4.163 0.276 20 4 no 0.114 0 0
1 65 LEU QB 12 yes 95.0 96.9 0.220 0.227 0.007 23 13 no 0.344 0 0
1 65 LEU QD 4 no 85.0 94.8 16.229 17.126 0.897 38 17 yes 1.663 3 17
1 66 VAL QG 2 no 95.0 95.3 33.473 35.129 1.656 40 9 yes 2.244 13 17
1 68 PHE QB 75 yes 100.0 58.4 4.606 7.888 3.282 10 5 no 0.066 0 0
1 69 PRO QD 24 yes 100.0 81.7 0.839 1.027 0.188 19 12 no 0.067 0 0
1 69 PRO QG 77 no 100.0 99.1 0.784 0.791 0.007 10 6 no 0.218 0 0
1 70 LYS QB 48 no 100.0 62.4 0.588 0.942 0.354 14 4 no 0.064 0 0
1 70 LYS QD 73 no 100.0 98.1 0.258 0.263 0.005 10 3 no 0.089 0 0
1 70 LYS QG 18 yes 100.0 99.0 4.759 4.805 0.047 20 4 no 0.120 0 0
1 71 GLY QA 101 yes 95.0 98.9 0.617 0.623 0.007 7 5 no 0.218 0 0
1 72 LEU QB 36 yes 100.0 96.2 2.098 2.180 0.082 17 10 no 0.076 0 0
1 72 LEU QD 5 no 65.0 83.6 13.170 15.751 2.581 36 18 yes 2.202 83 150
1 73 ARG QB 69 no 45.0 74.8 0.890 1.190 0.299 10 1 yes 1.400 1 7
1 73 ARG QG 128 no 35.0 87.3 0.007 0.008 0.001 1 0 no 0.139 0 0
1 74 CYS QB 16 yes 75.0 69.5 3.323 4.778 1.455 22 8 yes 1.493 12 20
1 75 ARG QB 59 no 95.0 73.7 2.650 3.596 0.946 12 3 yes 1.135 2 20
1 75 ARG QD 118 no 45.0 52.2 0.265 0.507 0.242 4 2 yes 1.039 1 6
1 75 ARG QG 79 no 100.0 99.3 0.966 0.973 0.006 9 0 no 0.096 0 0
1 76 TRP QB 41 yes 100.0 64.4 3.940 6.117 2.177 15 3 no 0.064 0 0
1 77 LYS QB 46 no 100.0 99.8 3.528 3.534 0.007 14 3 no 0.232 0 0
1 77 LYS QD 126 no 35.0 87.9 0.028 0.032 0.004 2 2 no 0.232 0 0
1 77 LYS QG 72 no 75.0 99.4 0.690 0.694 0.004 10 3 no 0.098 0 0
1 78 VAL QG 9 no 100.0 98.0 26.373 26.906 0.532 30 6 no 0.406 0 0
1 79 LEU QB 74 no 100.0 86.9 3.027 3.484 0.457 10 4 no 0.086 0 0
1 79 LEU QD 28 no 100.0 89.7 6.986 7.786 0.800 18 8 no 0.098 0 0
1 80 GLU QB 87 no 65.0 82.9 0.101 0.122 0.021 9 3 no 0.761 0 3
1 80 GLU QG 89 yes 100.0 96.9 0.178 0.184 0.006 9 4 no 0.166 0 0
1 81 PRO QB 115 yes 100.0 100.0 1.706 1.706 0.000 4 0 no 0.038 0 0
1 81 PRO QG 127 no 100.0 100.0 0.113 0.113 0.000 1 0 no 0.000 0 0
1 82 VAL QG 7 no 100.0 86.0 12.947 15.055 2.109 35 9 yes 1.416 5 5
1 83 ARG QB 54 no 100.0 82.2 1.549 1.885 0.336 13 5 no 0.076 0 0
1 83 ARG QD 61 no 50.0 47.9 0.076 0.158 0.082 12 5 no 0.723 0 6
1 83 ARG QG 68 yes 100.0 78.1 6.107 7.823 1.717 11 4 no 0.288 0 0
1 84 LYS QB 30 yes 100.0 70.4 3.680 5.224 1.544 17 5 yes 1.450 1 1
1 84 LYS QD 34 no 100.0 97.5 3.580 3.670 0.090 17 8 no 0.244 0 0
1 85 HIS QB 13 no 100.0 99.8 4.850 4.862 0.012 22 6 no 0.154 0 0
1 86 TYR QB 57 no 100.0 97.2 2.914 2.998 0.084 13 8 no 0.080 0 0
1 87 ASN QB 45 yes 100.0 99.9 3.171 3.176 0.005 14 1 no 0.081 0 0
1 87 ASN QD 105 no 100.0 99.8 1.507 1.509 0.002 6 2 no 0.079 0 0
1 88 LEU QB 86 yes 100.0 100.0 0.280 0.280 0.000 9 3 no 0.000 0 0
1 88 LEU QD 14 no 100.0 99.8 20.623 20.659 0.036 22 7 no 0.097 0 0
1 89 PHE QB 130 no 55.0 100.0 0.778 0.778 0.000 1 1 no 0.067 0 0
stop_
save_
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